[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone

C18H18BrNO3S — CID 90585652

IUPAC[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18BrNO3S/c19-15-7-4-6-14(12-15)18(21)20-11-5-8-16(20)13-24(22,23)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2
InChIKeyLQWIRNNIAKKSSN-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.53
Rot. Bonds4

About [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone (PubChem CID 90585652) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
PubChem CID90585652
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
SMILESO=C(c1cccc(Br)c1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18BrNO3S/c19-15-7-4-6-14(12-15)18(21)20-11-5-8-16(20)13-24(22,23)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2
InChIKeyLQWIRNNIAKKSSN-UHFFFAOYSA-N
XLogP3.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90585607
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
3-(2-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 54885699
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357642
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
The IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone (CID 90585652) is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone is O=C(c1cccc(Br)c1)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
The InChIKey is LQWIRNNIAKKSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c19-15-7-4-6-14(12-15)18(21)20-11-5-8-16(20)13-24(22,23)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2.
What are the key properties of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone?
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone has a molecular weight of 408.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone is sourced from PubChem (CID 90585652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).